[gmx-users] Regarding Torsional energetics

Ravi Kumar Venkatraman ravikumarvenkatraman at gmail.com
Mon Oct 1 06:43:12 CEST 2012

Dear All,
             To find out gas phase torsional energetics I have restraints
dihedral and calculated the energies. But the Dihedral restraints are not
working properly, its changes +/- 2-5 degree from the specified value. Is
there any other way we can run torsional energetics are I have chenge the
modifications in the *.top and *.mdp files.

I made following modifications in my *.top file and *.mdp file to make
dihedral restraints.

#include "dab.itp"

[ dihedral_restraints ]

; ai    aj     ak    al  type  label  phi  dphi  kfac  power

  26   23    18     6     1      1         0       0          1        2

;dihedral restraints

dihre               = yes

dihre_fc            =  100

Thank you
With Regards,
Ravi Kumar Venkatraman,
IPC Dept., IISc,
Bangalore, INDIA.


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